1261
  Mrv1902 04251919352D          

 32 34  0  0  1  0            999 V2000
    3.7853   -4.1430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -3.6133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -3.1034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    2.6311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    0.9811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    2.6311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377   -1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -1.4938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -2.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -1.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -0.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -1.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943   -2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    0.1561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2232   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -3.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3666    0.1561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0811    0.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541    0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791   -0.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 18 11  1  1  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 30 29  1  0  0  0  0
 29 32  2  0  0  0  0
 31 29  2  0  0  0  0
 29 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02430

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31)/t9-/m1/s1

> <INCHI_KEY>
AOWQKFDVSZMKPA-SECBINFHSA-N

> <FORMULA>
C16H15F6N5O4S

> <MOLECULAR_WEIGHT>
487.38

> <EXACT_MASS>
487.074894135

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21523295015693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(sulfoamino)-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.047757485488332356

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.656980018860082

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.288471475653178

> <JCHEM_PKA_STRONGEST_BASIC>
0.6666800154463268

> <JCHEM_POLAR_SURFACE_AREA>
117.41999999999999

> <JCHEM_REFRACTIVITY>
97.77869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(sulfoamino)-1-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02430

> <NAME>
Sitagliptin M1 Metabolite

> <UNII>
VR8MN4J1VM

$$$$